This file contains experimental and calculated values of the endpoint for visible sets



SMILES is used in the model

Data from SMILES-file (#TotalSet'.txt)
Threshold=5
The number of active SMILES attributes (ASA) =44

Index of ideality of correlation (IIC) has been involved
for the Monte Carlo optimization, IIC-weight = 0.3000)
IIC style is 0

Correlation Intensity Index (CII) has been involved
for the Monte Carlo optimization, CII-weight = 0.3000)
CII style is 0

CORRELATION BALANCE is used

Sk are used
SSk are used




IMPORTANT: In the case of classic scheme W%=N101/Nall, otherwise W%=N111/Nall
Percent of ASA with presence in all sets (W%) =100

Defect of Split = 64.09

Intercept (c0) and slope (c1) calculated for each set individually:
Training set   : c0=   1.83501 c1=   0.03346
InvTraining set: c0=   1.74988 c1=   0.03840
Calibration set: c0=   1.77063 c1=   0.02908

Slope and intesept calculated with training set give the model:

Endpoint =   1.8350071 ( 0.0042080) +    0.0334581 ( 0.0004376) * DCW(5,15)
%%%

Statistical characteristics of the model:

N is the number of compounds in the set;
R is correlation coefficient;
Q is cross-validated correlation coefficient;
CCC is concordance correlation coefficient;
IIC is index of ideality of correlation;
CII is correlation intensity index;
s is standard error of estimation;
MAE is mean absolute error;
F is Fischer F-ratio

Blk is the number of SMILES attributes in given SMILES, which are blocked
All is the number of all SMILES attributes in given SMILES string

Y-randomization TEST: 10000 permutations for each average
Y-randomization TEST can be useful for regression models,
but for classification models the test is probably unuseful.

                                 :  A     :  P     :  C 
                                 :     102:     100:     100
                                 :  0.3328:  0.3075:  0.6121
                                1:  0.0203:  0.0097:  0.0009
                                2:  0.0052:  0.0188:  0.0115
                                3:  0.0000:  0.0074:  0.0069
                                4:  0.0012:  0.0076:  0.0075
                                5:  0.0017:  0.0038:  0.0001
                                6:  0.0112:  0.0177:  0.0219
                                7:  0.0003:  0.0430:  0.0040
                                8:  0.0398:  0.0001:  0.0034
                                9:  0.0019:  0.0034:  0.0122
                               10:  0.0194:  0.0079:  0.0177
Rr2, i.e. average randomized R   :  0.0101:  0.0119:  0.0086
   CRp2=R*sqrt(R2-Rr2) [1]       :  0.3277:  0.3015:  0.6078:

 CRp2 should be greater 0.5 [1]

REFERENCE for Y-scrambling
[1] P.K. Ojha, K. Roy, Comparative QSARs for antimalarial endochins:
    Importance of descriptor-thinning and noise reduction prior to
    feature selection, Chemometr. Intell. Lab. 109 (2011) 146-161

External validation characteristics for the model taken from
REFERNCES
[1] Golbraikh A., Tropsha A. J.Mol.Graph.Model. 20(2002)269; // R02, k,kk
[2] Roy P.P., Roy K. Chem. Biol. Drug Des. 73(2009) 442; // Rm2
[3] PK Ojha,I Mitra, RN Das,K Roy,Chemometr Intell Lab 107(2011)194-205
    // Average of Rm2 and absolute difference Rm2(x,y)-Rm2(y,x)
    // x,y are experimental and predicted values of endpoint
[4] I-Kuei Lin, L. A concordance correlation coefficient to
    evaluate reproducibility (1989) Biometrics, 45 (1), 255-268.
[5] Toropova, A.P.,Toropov, A.A. The index of ideality of correlation:
    A criterion of predictability of QSAR models for skin permeability?
    (2017) Science of the Total Environment, 586, 466-472.

The range of endpoint:
Min=  0.7 Max=  2.7 Middle=  1.7

n           =     100
r2          =    0.6121
r02         =    0.4879
rr02        =    0.6036
(r2-r02)/r2 =    0.2030 should be < 0.1 [1]
(r2-rr02)/r2=    0.0140 should be < 0.1 [1]
k           =    1.0160 should be 0.85 <  k < 1.15 [1]
kk          =    0.9703 should be 0.85 < kk < 1.15 [1]
Rm2(test)   =    0.3963 should be > 0.5 [2]

n           =     100
r2          =    0.6121
r02         =    0.6036
rr02        =    0.4879
(r2-r02)/r2 =    0.0140 should be < 0.1 [1]
(r2-rr02)/r2=    0.2030 should be < 0.1 [1]
k           =    0.9703 should be 0.85 <  k < 1.15 [1]
kk          =    1.0160 should be 0.85 < kk < 1.15 [1]
R*m2(test)  =    0.5556 should be > 0.5 [2]

Average Rm2 = 0.4760 should be larger 0.5 [3]
Delta Rm2 = 0.1592 should be lower 0.2 [3]
$$$
        :  n :  R2   :  CCC  :  IIC  :  CII  :  Q2   : CCCP  :  Q2F1 :  Q2F2 :  Q2F3 : <Rm2> :  RMSE  :    MAE :  F     
       A: 102: 0.3328: 0.4994: 0.5334: 0.7719: 0.3081:-0.0349:       :       :       :       :   0.404:   0.360:       50
       P: 100: 0.3075: 0.4221: 0.4782: 0.7301: 0.2775:-0.4420:       :       :       :       :   0.408:   0.359:       44
       C: 100: 0.6121: 0.7694: 0.6747: 0.8011: 0.5929: 0.2808: 0.6110: 0.5777: 0.8203: 0.4760:   0.206:   0.157:      155

Active Training set (A) indicated by    +;
Passive training set (P) indicated by -;
Calibration set (C) indicated by #

B a l a n c e   o f   c o r r e l a t i o n s :
    Active training set - Passive training set - Calibration set

DefectSMILES should be less than value of [ 2 x Average Defect SMILES ] =       2.4277
 AD = Applicability domain

 :SMILES                                                                                                                                                                                                             :   DCW(5,15):        Expr:        Calc:   Expr-Calc:DefectSMILES:     AD      : ID 
+:n1c(cn(n1)c1cc(cc(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      6.6095:      1.7480:      2.0562:     -0.3082:      0.0498:     YES     : 2
+:n1c(cn(n1)c1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      6.6095:      1.7080:      2.0562:     -0.3482:      0.0498:     YES     : 3
+:c1c2c(cc3c1n(nn3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :     14.1199:      1.6020:      2.3074:     -0.7054:      1.1309:     YES     : 6
+:n1nn[nH]c1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :      8.9199:      1.5560:      2.1334:     -0.5774:      0.0614:     YES     : 8
+:c1(nnn(n1)CO[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                              :     -1.7008:      1.2300:      1.7781:     -0.5481:      0.0378:     YES     : 14
+:c1(c(c(c(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                             :     -6.9457:      1.6330:      1.6026:      0.0304:      0.0700:     YES     : 25
+:N(N(=O)=O)(CCON(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                                        :     -5.0065:      1.3220:      1.6675:     -0.3455:      1.0323:     YES     : 27
+:c1(c(cc(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-]                                                                                                                 :     -9.5271:      1.3010:      1.5162:     -0.2152:      0.0589:     YES     : 29
+:O(CN(CN(CN(CN(CON(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :    -14.8919:      1.0000:      1.3368:     -0.3368:      1.0473:     YES     : 32
+:N(CCN(CC(N(=O)=O)(N(=O)=O)C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                 :     -3.9141:      1.8570:      1.7040:      0.1530:      0.0474:     YES     : 44
+:N(N(=O)=O)CCN(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                   :     -5.5064:      1.5910:      1.6508:     -0.0598:      0.0345:     YES     : 51
+:N(=O)(=O)C(N(=O)=O)(CN(CCC(CN(N(=O)=O)CC(CCN(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                 :    -23.8944:      1.3620:      1.0355:      0.3265:      0.0904:     YES     : 66
+:c1(c(c(c(c(c1N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -2.6967:      1.3220:      1.7448:     -0.4228:      0.0425:     YES     : 69
+:C(OC(=O)N(CCN(CCN(CCN(C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                               :    -27.1845:      1.2790:      0.9255:      0.3535:      0.0609:     YES     : 73
+:O=C(N(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                       :     -7.0167:      1.2300:      1.6002:     -0.3702:      0.0339:     YES     : 78
+:N(N(=O)=O)(C(=O)OCC(N(=O)=O)(C)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                :     -9.5266:      1.2040:      1.5163:     -0.3123:      0.0472:     YES     : 82
+:C(NN(=O)=O)NN(=O)=O                                                                                                                                                                                                :     -7.9540:      1.1140:      1.5689:     -0.4549:      0.0246:     YES     : 90
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :    -12.9676:      1.1140:      1.4011:     -0.2871:      0.0632:     YES     : 92
+:C1N(CN(CN1C(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)CN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]          :    -27.6397:      1.1140:      0.9102:      0.2038:      0.0819:     YES     : 93
+:C12C(C3C1N(C(=O)N3[N+](=O)[O-])[N+](=O)[O-])N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                     :     -5.3297:      1.0410:      1.6567:     -0.6157:      4.0555:     NO      : 96
+:N(CC#N)(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                    :     -8.8790:      1.0410:      1.5379:     -0.4969:      3.0204:     NO      : 99
+:N(CCN(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -7.3406:      1.0410:      1.5894:     -0.5484:      0.0376:     YES     : 101
+:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C                                                                                                                                                                           :     -7.6888:      0.9540:      1.5778:     -0.6238:      0.0255:     YES     : 104
+:O=C(N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                            :    -14.5181:      0.9540:      1.3493:     -0.3953:      0.0538:     YES     : 106
+:N(CC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -16.7290:      0.6990:      1.2753:     -0.5763:      0.0425:     YES     : 111
+:O=C(OCC(N(=O)=O)(C)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                                  :     -2.8361:      2.4770:      1.7401:      0.7369:      0.0391:     YES     : 113
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(C)(C)N(=O)=O                                                                                                                                                                  :      0.5931:      2.4460:      1.8548:      0.5912:      0.0387:     YES     : 114
+:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)C)N(=O)=O                                                                                                                                                     :     -0.1029:      2.3300:      1.8316:      0.4984:      0.0585:     YES     : 117
+:N(=O)(=O)C(N(=O)=O)(N(=O)=O)COC(=O)CCC(N(=O)=O)(N(=O)=O)CC                                                                                                                                                         :     -6.2454:      2.1400:      1.6260:      0.5140:      0.0434:     YES     : 119
+:N(=O)(=O)C(N(=O)=O)(CCC(=O)C)N(=O)=O                                                                                                                                                                               :     -2.9574:      2.0970:      1.7361:      0.3609:      0.0221:     YES     : 120
+:O(CCOC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                           :     -8.1016:      2.0790:      1.5639:      0.5151:      0.0558:     YES     : 121
+:C(C(N(=O)=O)(N(=O)=O)CO)O                                                                                                                                                                                          :     -1.7977:      2.0410:      1.7749:      0.2661:      0.0156:     YES     : 124
+:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)(C)C                                                                                                                                                                           :      1.5207:      2.0410:      1.8859:      0.1551:      0.0252:     YES     : 125
+:C(=O)(CCC(N(=O)=O)(N(=O)=O)CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                        :    -14.3238:      1.8330:      1.3558:      0.4772:      0.0682:     YES     : 134
+:C(OCC([N+](=O)[O-])([N+](=O)[O-])F)OCC([N+](=O)[O-])([N+](=O)[O-])F                                                                                                                                                :    -11.4900:      1.7780:      1.4506:      0.3274:      5.0245:     NO      : 136
+:C(C(N(=O)=O)(N(=O)=O)N(=O)=O)OC(=O)CCC(CC(CC(CCC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                :    -19.1427:      1.5050:      1.1945:      0.3105:      0.0922:     YES     : 144
+:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :    -11.7902:      1.2550:      1.4405:     -0.1855:      0.0453:     YES     : 161
+:O(C(=O)N)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                               :     -5.9241:      1.2550:      1.6368:     -0.3818:      0.0227:     YES     : 162
+:C(CC#CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :    -17.2898:      0.8450:      1.2565:     -0.4115:      3.0232:     NO      : 174
+:O(C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                            :    -28.6544:      0.8450:      0.8763:     -0.0313:      0.0835:     YES     : 176
+:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      7.9170:      2.3800:      2.0999:      0.2801:      0.0953:     YES     : 182
+:c1(nc([nH]n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                   :      9.6236:      2.3620:      2.1570:      0.2050:      0.0609:     YES     : 183
+:c1c(nn(c1[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                                               :      1.0431:      2.1990:      1.8699:      0.3291:      0.0315:     YES     : 187
+:c1(n(c(nn1)[N+](=O)[O-])C)[N+](=O)[O-]                                                                                                                                                                             :      1.4867:      2.1900:      1.8847:      0.3053:      0.0307:     YES     : 188
+:c1(c(cn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                         :      0.9703:      2.1730:      1.8675:      0.3055:      0.0903:     YES     : 191
+:c1(c(c(c(c2c1no[n+]2[O-])N)[N+](=O)[O-])N)[N+](=O)[O-]                                                                                                                                                             :     11.9936:      2.0790:      2.2363:     -0.1573:      4.0432:     NO      : 193
+:c1c(cc(c(c1[N+](=O)[O-])c1c(nn(c1[N+](=O)[O-])C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :      0.7835:      2.0720:      1.8612:      0.2108:      0.0601:     YES     : 195
+:c1(n(c(nn1)[N+](=O)[O-])Cc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :      0.2282:      1.9820:      1.8426:      0.1394:      1.0585:     YES     : 199
+:o1nc(nc1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                        :      9.3271:      1.9780:      2.1471:     -0.1691:      2.0902:     YES     : 200
+:o1c(nnc1c1c(c(c(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(c(c1[N+](=O)[O-])N(CCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]      :     -4.1631:      1.4310:      1.6957:     -0.2647:      2.1374:     YES     : 219
+:o1c(nnc1c1c(cc(c(c1[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])NCCO[N+](=O)[O-])[N+](=O)[O-]                                                                      :      0.3205:      1.1140:      1.8457:     -0.7317:      2.1067:     YES     : 222
+:N(=O)(=O)c1cc(c(c(c1N)N(=O)=O)N)N(=O)=O                                                                                                                                                                            :      4.1921:      2.5050:      1.9753:      0.5297:      0.0467:     YES     : 224
+:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ccnc1)[N+](=O)[O-]                                                                                                                                                        :      5.9106:      2.4970:      2.0328:      0.4642:      0.0498:     YES     : 226
+:c1c(c(c(c(c1)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                                   :      5.6406:      2.4710:      2.0237:      0.4473:      0.0345:     YES     : 227
+:N(=O)(=O)c1c(c(cc(c1OC)N(=O)=O)N(=O)=O)OC                                                                                                                                                                          :      1.7575:      2.4000:      1.8938:      0.5062:      1.0460:     YES     : 228
+:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)C                                                                                                                                                                         :      8.7492:      2.3780:      2.1277:      0.2503:      0.0478:     YES     : 229
+:O(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                                              :      2.1184:      2.2830:      1.9059:      0.3771:      0.0407:     YES     : 231
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)OCC                                                                                                                                                                           :      2.8212:      2.2790:      1.9294:      0.3496:      0.0459:     YES     : 234
+:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :      0.1664:      2.2410:      1.8406:      0.4004:      0.0359:     YES     : 236
+:c1(cc(c(c(c1c1c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                                                           :     -2.0530:      2.1210:      1.7663:      0.3547:      0.0686:     YES     : 243
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)O                                                                                                                                                                             :      0.0277:      1.9400:      1.8359:      0.1041:      0.0385:     YES     : 258
+:Oc1c(c(c(c(c1N(=O)=O)C)N(=O)=O)C)N(=O)=O                                                                                                                                                                           :      7.8916:      1.8860:      2.0990:     -0.2130:      1.0415:     YES     : 263
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CCO                                                                                                                                                                           :      3.1303:      1.8330:      1.9397:     -0.1067:      0.0462:     YES     : 265
+:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)Nc1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :      3.5504:      1.6810:      1.9538:     -0.2728:      0.0846:     YES     : 278
+:C(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)Cl                                                                                                                                                                             :      2.0885:      1.6430:      1.9049:     -0.2619:      2.0405:     YES     : 280
+:c1(cc(cc(c1/C=N/O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                           :     -3.6664:      1.6230:      1.7123:     -0.0893:      6.0398:     NO      : 283
+:c1(cc(cc(c1C=O)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -5.6499:      1.5560:      1.6460:     -0.0900:      0.0375:     YES     : 295
+:c1(cc(cc(c1C=C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -2.6103:      1.5050:      1.7477:     -0.2427:      0.0404:     YES     : 297
+:[n+]1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[O-]                                                                                                                                                          :     -7.8842:      1.3010:      1.5712:     -0.2702:      1.0292:     YES     : 302
+:Nc1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -0.2502:      1.1760:      1.8266:     -0.6506:      0.0547:     YES     : 305
+:C(CN[N+](=O)[O-])N[N+](=O)[O-]                                                                                                                                                                                     :     -3.8650:      1.5310:      1.7057:     -0.1747:      0.0112:     YES     : 312
+:C1=C(N=CN1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :      2.0990:      1.7400:      1.9052:     -0.1652:      0.0399:     YES     : 314
+:C1(=O)NC(=NN1)[N+](=O)[O-]                                                                                                                                                                                         :     -3.3889:      2.4640:      1.7216:      0.7424:      0.0356:     YES     : 318
+:Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -1.1789:      1.6720:      1.7956:     -0.1236:      0.0355:     YES     : 321
+:Oc1ccc(c(O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :     -0.9960:      2.5050:      1.8017:      0.7033:      1.0276:     YES     : 329
+:[O-][N+](=O)c1cc(c(Nc2[nH]ncc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      7.2808:      2.5050:      2.0786:      0.4264:      0.0590:     YES     : 332
+:C1=NNC(=N1)[N+](=O)[O-]                                                                                                                                                                                            :      1.8592:      2.5050:      1.8972:      0.6078:      0.0451:     YES     : 335
+:[NH4+]^[O-][N+](=O)c1nc[n-]n1                                                                                                                                                                                      :      4.6721:      2.5050:      1.9913:      0.5137:      4.0151:     NO      : 336
+:[O-][N+](=O)c1cc(c(NC2=NC(N=N2)C3N=NC(=N3)Nc4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                         :      0.4032:      2.5050:      1.8485:      0.6565:     10.1295:     NO      : 341
+:[O-][N+](=O)c1cnc(\N=N/c2ncc(cc2[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-]                                                                                                                                        :      6.9222:      1.7480:      2.0666:     -0.3186:      6.0646:     NO      : 351
+:[O-][N+](=O)c1nc([nH]c1[N+](=O)[O-])c2nc(c([nH]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                         :      5.5214:      1.5680:      2.0197:     -0.4517:      0.0499:     YES     : 358
+:C[N]1=C(C(=C(N1)[N+](=O)[O-])Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                        :      6.6683:      2.4380:      2.0581:      0.3799:      1.0711:     YES     : 365
+:[O-][N+](=O)C1=C(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N[N](=C1)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                       :      0.7810:      2.1730:      1.8611:      0.3119:      1.1156:     YES     : 367
+:C1(=NON=C1[N+](=O)[O-])N                                                                                                                                                                                           :     -1.9224:      1.4310:      1.7707:     -0.3397:      2.0363:     YES     : 368
+:C1(=NON=C1[N+](=O)[O-])C2=NON=C2[N+](=O)[O-]                                                                                                                                                                       :     -1.6248:      1.1140:      1.7806:     -0.6666:      5.0627:     NO      : 369
+:C1(=C2N=C(N=N2)[N+](=O)[O-])N=C(N=N1)[N+](=O)[O-]                                                                                                                                                                  :      4.9405:      2.1850:      2.0003:      0.1847:      0.0888:     YES     : 377
+:[O-][N+](=O)c1cc(c(Nn2cnnc2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      9.5977:      2.4970:      2.1561:      0.3409:      1.0535:     YES     : 380
+:[O-][N+](=O)C1=NC(=C2N=C(N=[N]2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N](=N1)c4c(cc(cc4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                              :    -11.3877:      2.1400:      1.4540:      0.6860:      9.1400:     NO      : 384
+:C1=NNN=C1[N+](=O)[O-]                                                                                                                                                                                              :     -0.1030:      1.3980:      1.8316:     -0.4336:      0.0527:     YES     : 385
+:C1=CC(=C(C=C1N2C=C(N=N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :      6.3464:      1.7160:      2.0473:     -0.3313:      0.0823:     YES     : 388
+:[O-][N+](=O)c1cc(c(Nc2cn(nn2)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :      7.0111:      1.5440:      2.0696:     -0.5256:      0.1069:     YES     : 395
+:CNNN(c1ccc2NNN(c2c1)c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c4c(cc(c(N)c4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :     -0.5698:      1.6020:      1.8159:     -0.2139:      6.1427:     NO      : 398
+:[O-][N+](=O)C1=C(N=C[N](=C1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                      :     -0.1168:      1.7630:      1.8311:     -0.0681:      1.1172:     YES     : 400
+:[O-][N+](=O)NC(=O)CNCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :    -15.1524:      1.2300:      1.3280:     -0.0980:      0.0196:     YES     : 405
+:[O-][N+](=O)c1cc(c(Nc2nn[nH]n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                      :      7.5983:      1.5560:      2.0892:     -0.5332:      0.0665:     YES     : 413
+:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC(=N[N+](=O)[O-])N)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                     :     -5.8661:      1.6720:      1.6387:      0.0333:      0.0559:     YES     : 421
+:NC(=O)c1c(c(N)c(c(C(=O)N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :      2.1769:      2.2300:      1.9078:      0.3222:      0.0434:     YES     : 428
+:[NH4+]^[O-]c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                        :     -5.8720:      2.1300:      1.6385:      0.4915:      3.0296:     NO      : 430
+:[O-][N+](=O)c1cc(c(c2ccnnc2c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                         :      5.4018:      1.5680:      2.0157:     -0.4477:      0.1016:     YES     : 432
+:C12C(NC(=O)N1[N+](=O)[O-])N(C(=O)N2)[N+](=O)[O-]                                                                                                                                                                   :      0.4582:      1.4620:      1.8503:     -0.3883:      1.0427:     YES     : 439
+:[NH4+]^[O-][N+](=O)c1cc([nH]n1)[N+](=O)[O-]                                                                                                                                                                        :     -0.4400:      2.1990:      1.8203:      0.3787:      3.0254:     NO      : 441
+:[NH4+]^[O-][N+](=O)c1n[n-]c(n1)[N+](=O)[O-]                                                                                                                                                                        :      0.1509:      2.0410:      1.8401:      0.2009:      4.0198:     NO      : 442
-:c1(c2c(cc(c1)[N+](=O)[O-])n(nn2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                      :      4.7912:      1.6020:      1.9953:     -0.3933:      0.0789:     YES     : 4
-:n1c(cn(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                       :      6.1898:      1.5440:      2.0421:     -0.4981:      0.0866:     YES     : 10
-:c1nn[nH]c1[N+](=O)[O-]                                                                                                                                                                                             :      3.2150:      1.3980:      1.9426:     -0.5446:      0.0250:     YES     : 12
-:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N=[N+]=[N-]                                                                                                                                                      :     -5.5453:      1.2790:      1.6495:     -0.3705:      2.0399:     YES     : 13
-:O(CC(ON(=O)=O)CON(=O)=O)N(=O)=O                                                                                                                                                                                    :     -7.4677:      1.3010:      1.5852:     -0.2842:      2.0197:     YES     : 28
-:C(C(CON(=O)=O)(CON(=O)=O)CON(=O)=O)ON(=O)=O                                                                                                                                                                        :     -9.9272:      1.1140:      1.5029:     -0.3889:      4.0286:     NO      : 30
-:N(CCCON(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                 :     -9.5465:      1.0790:      1.5156:     -0.4366:      1.0389:     YES     : 31
-:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCON(=O)=O                                                                                                                                                                  :    -11.3943:      0.8450:      1.4538:     -0.6088:      1.0357:     YES     : 33
-:O(CC(C(CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                     :     -9.0924:      0.7780:      1.5308:     -0.7528:      0.0163:     YES     : 34
-:O(CC(N(=O)=O)(COC(=O)N(CCC(C)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)C(=O)N(CCC(N(=O)=O)(C)N(=O)=O)N(=O)=O                                                                                                                :     -4.8062:      2.1400:      1.6742:      0.4658:      0.0751:     YES     : 37
-:N1C(=O)N(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :      1.1797:      2.0000:      1.8745:      0.1255:      0.0503:     YES     : 39
-:N(N(=O)=O)(C)C(=O)C(=O)N(N(=O)=O)C                                                                                                                                                                                 :     -0.1971:      1.8980:      1.8284:      0.0696:      0.0194:     YES     : 43
-:N1(CCN(C2C1N(CCN2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     -1.8960:      1.5440:      1.7716:     -0.2276:      0.0559:     YES     : 54
-:N(CCC(N(=O)=O)(N(=O)=O)CCNN(=O)=O)N(=O)=O                                                                                                                                                                          :     -6.6591:      1.5440:      1.6122:     -0.0682:      0.0390:     YES     : 55
-:N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                                               :     -5.5455:      1.5310:      1.6495:     -0.1185:      0.0226:     YES     : 57
-:C1N(CN(CN(CN1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                       :     -1.3982:      1.4620:      1.7882:     -0.3262:      0.0499:     YES     : 59
-:N1(CN(CN(C1)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                                :     -2.5864:      1.4150:      1.7485:     -0.3335:      0.0380:     YES     : 63
-:C12C(C3C1N(CN3[N+](=O)[O-])[N+](=O)[O-])N(CN2[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :     -4.7540:      1.2790:      1.6759:     -0.3969:      4.0542:     NO      : 71
-:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)N(N(=O)=O)CC                                                                                                                                                                    :     -5.3142:      1.2790:      1.6572:     -0.3782:      0.0309:     YES     : 74
-:c1(c(c(c(c(c1[N+](=O)[O-])N(C)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                :     -4.1959:      1.2550:      1.6946:     -0.4396:      0.0410:     YES     : 76
-:N(N(=O)=O)(CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)C                                                                                                                                                         :     -8.6829:      1.1760:      1.5445:     -0.3685:      0.0424:     YES     : 86
-:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C)C)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                   :      0.5535:      1.0410:      1.8535:     -0.8125:      0.0506:     YES     : 100
-:N1(C(CCC1C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :    -17.4349:      0.7780:      1.2517:     -0.4737:      0.0414:     YES     : 108
-:N(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :    -14.8812:      0.7780:      1.3371:     -0.5591:      0.0456:     YES     : 109
-:C12(CC3(CC(C1)(CC(C2)(C3)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      4.3324:      2.3800:      1.9800:      0.4000:      3.0542:     NO      : 115
-:O=C(OCC(N(=O)=O)(C)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -2.2880:      2.3560:      1.7585:      0.5975:      0.0407:     YES     : 116
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -6.1039:      2.1790:      1.6308:      0.5482:      0.0420:     YES     : 118
-:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCNC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                              :    -10.0564:      2.0530:      1.4985:      0.5545:      0.0539:     YES     : 122
-:O=C(C(N(=O)=O)(N(=O)=O)N(=O)=O)NC(C)C                                                                                                                                                                              :     -0.9866:      2.0490:      1.8020:      0.2470:      0.0239:     YES     : 123
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                              :     -3.9358:      1.4910:      1.7033:     -0.2123:      0.0520:     YES     : 145
-:c1cc(c(cc1N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                             :     -2.0880:      1.4910:      1.7651:     -0.2741:      0.0551:     YES     : 146
-:O=C(NCCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                    :    -10.8223:      1.3620:      1.4729:     -0.1109:      0.0519:     YES     : 156
-:c1c(cc(c(c1N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                    :     -3.6097:      1.3220:      1.7142:     -0.3922:      0.0600:     YES     : 157
-:O=C(NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -14.2789:      1.1140:      1.3573:     -0.2433:      0.0469:     YES     : 170
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                   :     -6.7944:      1.1140:      1.6077:     -0.4937:      0.0560:     YES     : 171
-:O=C(C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                       :    -20.4651:      0.7780:      1.1503:     -0.3723:      0.0688:     YES     : 177
-:c1n(cnn1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      7.4246:      2.4970:      2.0834:      0.4136:      0.0601:     YES     : 178
-:[nH]1c(=O)[nH]nc1[N+](=O)[O-]                                                                                                                                                                                      :      2.7241:      2.4640:      1.9261:      0.5379:      0.0233:     YES     : 180
-:n1c(nn(c1N)/C(=N/[N+](=O)[O-])/N)[N+](=O)[O-]                                                                                                                                                                      :      3.8721:      2.2740:      1.9646:      0.3094:      9.0424:     NO      : 185
-:n1(nc(nc1[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                               :      3.3857:      2.1900:      1.9483:      0.2417:      0.0224:     YES     : 189
-:c1(c(c(cc(c1)[N+](=O)[O-])[N+](=O)[O-])n1ncc(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      1.1927:      2.0490:      1.8749:      0.1741:      0.0539:     YES     : 196
-:c1(nc([nH]c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                             :      0.3414:      2.0210:      1.8464:      0.1746:      0.0248:     YES     : 197
-:c1(=O)c2c(c(=O)c3c1nn(n3)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nn(n2)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                   :     10.9035:      1.9780:      2.1998:     -0.2218:      1.1337:     YES     : 201
-:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      7.5020:      1.8510:      2.0860:     -0.2350:      2.0913:     YES     : 204
-:o1nc(c(n1)c1[n+](onc1c1c(non1)[N+](=O)[O-])[O-])[N+](=O)[O-]                                                                                                                                                       :     14.6611:      1.4910:      2.3255:     -0.8345:      9.0488:     NO      : 216
-:o1c(cc(n1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :     -2.1165:      1.4620:      1.7642:     -0.3022:      2.0222:     YES     : 217
-:o1nc(c(n1)N)[N+](=O)[O-]                                                                                                                                                                                           :      5.4944:      1.4310:      2.0188:     -0.5878:      2.0225:     YES     : 218
-:o1c(nnc1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :     -0.0190:      1.3010:      1.8344:     -0.5334:      2.0803:     YES     : 220
-:o1nc(c(n1)[N+](=O)[O-])c1c(non1)[N+](=O)[O-]                                                                                                                                                                       :      8.4811:      1.1140:      2.1188:     -1.0048:      5.0365:     NO      : 221
-:N(=O)(=O)c1c(c(c(c(c1N)N(=O)=O)N)N(=O)=O)N                                                                                                                                                                         :      7.7883:      2.6900:      2.0956:      0.5944:      0.0496:     YES     : 223
-:c1(nc(nc(c1[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])Nc1cc(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                      :      5.7267:      2.3030:      2.0266:      0.2764:      0.1349:     YES     : 230
-:N(=O)(=O)c1c(c(cc(c1C)N(=O)=O)N(=O)=O)O                                                                                                                                                                            :      1.0981:      2.2810:      1.8717:      0.4093:      0.0422:     YES     : 233
-:c1(cc(c(c(c1)N(=O)=O)N)N(=O)=O)N(=O)=O                                                                                                                                                                             :      0.3916:      2.2480:      1.8481:      0.3999:      0.0432:     YES     : 235
-:c1(c(cc(c(c1[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                             :      0.1664:      2.2410:      1.8406:      0.4004:      0.0359:     YES     : 237
-:N(=O)(=O)c1cc(c(c(c1)N(=O)=O)C)N(=O)=O                                                                                                                                                                             :      2.5548:      2.2040:      1.9205:      0.2835:      0.0393:     YES     : 238
-:Oc1c(c(c(c(c1N(=O)=O)N)N(=O)=O)N)N(=O)=O                                                                                                                                                                           :      5.0780:      2.0790:      2.0049:      0.0741:      1.0469:     YES     : 245
-:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)C(=O)O                                                                                                                                                                        :      0.2668:      2.0370:      1.8439:      0.1931:      0.0399:     YES     : 248
-:c1(cc(c(c(c1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                              :     -1.3785:      2.0290:      1.7889:      0.2401:      0.0326:     YES     : 249
-:N1(C=CC=NC1Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      7.4518:      2.0250:      2.0843:     -0.0593:      0.1048:     YES     : 250
-:c1(c(c(c(c(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]             :    -12.3042:      1.9490:      1.4233:      0.5257:      0.1229:     YES     : 257
-:O=C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :     -4.2520:      1.7320:      1.6927:      0.0393:      0.0624:     YES     : 274
-:c1(c2c(c(c(cc2N(=O)=O)N(=O)=O)C)N(=O)=O)c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                            :      2.7994:      1.7240:      1.9287:     -0.2047:      0.0826:     YES     : 275
-:C(c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                :     -5.8592:      1.5910:      1.6390:     -0.0480:      0.0618:     YES     : 290
-:c1(cc(cc(c1/C=C/c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                            :     -7.5840:      1.5910:      1.5813:      0.0097:      6.0652:     NO      : 291
-:N(=O)(=O)c1cc(c(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                                         :     -4.2482:      1.4310:      1.6929:     -0.2619:      0.0434:     YES     : 298
-:N(=O)(=O)c1c(c(c(c(c1O)N(=O)=O)O)N(=O)=O)O                                                                                                                                                                         :      1.8961:      1.4310:      1.8984:     -0.4674:      1.0379:     YES     : 299
-:c1(c(c(cc(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -5.7705:      1.3980:      1.6419:     -0.2439:      0.0341:     YES     : 300
-:c1(c(cc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                  :     -5.7705:      1.2790:      1.6419:     -0.3629:      0.0341:     YES     : 303
-:N(=O)(=O)c1c(c(c(c(c1N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                       :     -7.2917:      1.0790:      1.5910:     -0.5120:      0.0532:     YES     : 307
-:c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :     -9.9018:      1.0410:      1.5037:     -0.4627:      0.0339:     YES     : 308
-:NC(N)C([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                   :     -3.8635:      2.1000:      1.7057:      0.3943:      0.0110:     YES     : 316
-:COC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :      0.5598:      2.2830:      1.8537:      0.4293:      0.0497:     YES     : 317
-:Nc1c(c(N)c2c(non2=O)c1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                    :     13.7145:      2.0790:      2.2939:     -0.2149:      4.0449:     NO      : 323
-:COc1c(cc(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                              :     -1.4077:      2.5050:      1.7879:      0.7171:      1.0376:     YES     : 330
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cncn2)[N+](=O)[O-]                                                                                                                                                          :      8.9163:      1.8330:      2.1333:     -0.3003:      0.0460:     YES     : 338
-:CC1=C(C(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])O)[N+](=O)[O-]                                                                                                                                                            :      1.3167:      2.2810:      1.8791:      0.4019:      0.0426:     YES     : 347
-:C=CC1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                             :      4.2851:      1.5050:      1.9784:     -0.4734:      0.0502:     YES     : 348
-:C1=C(C=C(C(=C1[N+](=O)[O-])/C=C/C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      1.3556:      1.5910:      1.8804:     -0.2894:      7.0766:     NO      : 349
-:C1=C(C=C([N+](=C1[N+](=O)[O-])[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -5.5869:      1.3010:      1.6481:     -0.3471:      0.0398:     YES     : 350
-:C1=C(C=C(C(=C1[N+](=O)[O-])N=NC2=C(C=C(C(=N2)N=NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                            :      0.2719:      1.5190:      1.8441:     -0.3251:      4.1335:     NO      : 352
-:C1(=C(N=C(N1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                :     -5.0696:      1.8330:      1.6654:      0.1676:      0.0371:     YES     : 356
-:[O-][N+](=O)C1=C[N](=C(N1)[N+](=O)[O-])c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :      1.7040:      1.6630:      1.8920:     -0.2290:      1.0635:     YES     : 359
-:[O-][N+](=O)C1=[N](C=CN1)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                          :      4.1156:      2.4940:      1.9727:      0.5213:      1.0614:     YES     : 360
-:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])[N]2=CNC=C2)[N+](=O)[O-]                                                                                                                                                      :      4.6486:      2.4970:      1.9905:      0.5065:      2.0519:     YES     : 362
-:C1=C(C=C(C(=C1[N+](=O)[O-])C2=NN=C(O2)C3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :      3.8337:      1.3010:      1.9633:     -0.6623:      5.0992:     NO      : 372
-:[O-][N+](=O)C1=NC(=O)N=N1                                                                                                                                                                                          :      4.3268:      2.4640:      1.9798:      0.4842:      0.0446:     YES     : 375
-:Cn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                 :      0.9027:      2.1900:      1.8652:      0.3248:      1.0260:     YES     : 376
-:[O-][N+](=O)c1cc(c(Nc2nnc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                   :      9.8464:      2.3800:      2.1644:      0.2156:      0.1154:     YES     : 383
-:C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N2C=C(N=N2)[N+](=O)[O-]                                                                                                                                                     :      7.0399:      1.7480:      2.0705:     -0.3225:      0.0808:     YES     : 387
-:[O-][N+](=O)C1=C[N](=CN=C1c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                        :     -1.9476:      1.7630:      1.7698:     -0.0068:      1.1153:     YES     : 399
-:CC[C](N(C(=O)N)[C](CC)([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                            :    -17.7401:      1.2790:      1.2415:      0.0375:      2.0291:     YES     : 404
-:[O-][N+](=O)c1onc(c1)[N+](=O)[O-]                                                                                                                                                                                  :     -0.1952:      1.4620:      1.8285:     -0.3665:      3.0182:     NO      : 410
-:[O-][N+](=O)c1cc(c(\N=N/N(c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                         :     -5.1768:      1.9290:      1.6618:      0.2672:      6.1245:     NO      : 418
-:Nc1c(c(O)c(c(O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                            :      3.4993:      1.5190:      1.9521:     -0.4331:      0.0369:     YES     : 423
-:Nc1c(c(N)c(c(C#N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :      7.2283:      2.2600:      2.0769:      0.1831:      3.0431:     NO      : 425
-:NC(=O)c1c(c(N)c(c(N)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :      1.9379:      2.3400:      1.8998:      0.4402:      0.0421:     YES     : 427
-:Nc1c(cc(c2nonc12)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                         :     11.1775:      1.7780:      2.2090:     -0.4310:      4.0390:     NO      : 433
-:[O-][N+](=O)c1cc(c2non(=O)c2c1)[N+](=O)[O-]                                                                                                                                                                        :      6.6538:      1.4770:      2.0576:     -0.5806:      3.0357:     NO      : 434
-:[NH4+]^[NH4+]^[O-][N+](=O)c1nc([n-]c1[N+](=O)[O-])c2nc(c([n-]2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                           :      3.3556:      2.0210:      1.9473:      0.0737:      8.0415:     NO      : 436
-:C1(=C(C(=C(C(=C1[N+](=O)[O-])NC2=NNN=N2)[N+](=O)[O-])N)[N+](=O)[O-])N                                                                                                                                              :     -2.0899:      1.4910:      1.7651:     -0.2741:      1.0886:     YES     : 440
#:c12cc(c(cc1nnn2c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                          :     -0.3527:      1.5440:      1.8232:     -0.2792:      1.0783:     YES     : 9
#:N(N(=O)=O)(CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O)CCC(CCON(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                         :     -8.2869:      1.9400:      1.5577:      0.3823:      2.0618:     YES     : 22
#:O1C(C2C(C(C1OC1C(OC(C(C1O[N+](=O)[O-])O[N+](=O)[O-])O2)CO[N+](=O)[O-])O[N+](=O)[O-])O[N+](=O)[O-])CO[N+](=O)[O-]                                                                                                   :     -5.8724:      1.5910:      1.6385:     -0.0475:      4.0727:     NO      : 26
#:N(CCN(C(=O)C(=O)N(N(=O)=O)CCN(C)N(=O)=O)N(=O)=O)(N(=O)=O)C                                                                                                                                                         :     -0.1187:      1.9540:      1.8310:      0.1230:      0.0431:     YES     : 40
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)CC)CC(N(=O)=O)(CC)N(=O)=O                                                                                                                                                           :     -0.2577:      1.9030:      1.8264:      0.0766:      0.0418:     YES     : 42
#:N1(CN(C2C1N(C(=O)N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -1.4875:      1.7850:      1.7852:     -0.0002:      0.0488:     YES     : 46
#:C(CN(N(=O)=O)CCNN(=O)=O)N(N(=O)=O)CCNN(=O)=O                                                                                                                                                                       :     -7.3487:      1.7240:      1.5891:      0.1349:      0.0490:     YES     : 47
#:N(N(=O)=O)(CCC(C)(N(=O)=O)N(=O)=O)C(=O)OCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                      :     -3.1387:      1.6720:      1.7300:     -0.0580:      0.0437:     YES     : 48
#:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(C)N(=O)=O)(CC(C)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                            :     -5.0277:      1.6430:      1.6668:     -0.0238:      0.0638:     YES     : 49
#:O=C(N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C)C(=O)N(N(=O)=O)CCC(N(=O)=O)(N(=O)=O)C                                                                                                                                         :     -1.0280:      1.5680:      1.8006:     -0.2326:      0.0553:     YES     : 53
#:N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])(CC)[N+](=O)[O-]                                                                                                                                               :     -8.1462:      1.5440:      1.5624:     -0.0184:      0.0266:     YES     : 56
#:c1(c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N([N+](=O)[O-])C                                                                                                                                                 :     -6.5844:      1.5050:      1.6147:     -0.1097:      0.0373:     YES     : 58
#:N(N(=O)=O)(CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CC(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                       :    -15.0606:      1.4620:      1.3311:      0.1309:      0.0708:     YES     : 60
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)C)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                                             :     -3.9533:      1.4620:      1.7027:     -0.2407:      0.0355:     YES     : 62
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CN(N(=O)=O)CC(C)(N(=O)=O)N(=O)=O                                                                                                                                                :     -9.2874:      1.3980:      1.5243:     -0.1263:      0.0420:     YES     : 64
#:N1(C(=O)N(C2(C1(N(C(=O)N2[N+](=O)[O-])[N+](=O)[O-])C(=O)OC)C(=O)OC)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                       :     -1.5129:      1.3980:      1.7844:     -0.3864:      0.0608:     YES     : 65
#:N(CCC(N(=O)=O)(N(=O)=O)C)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                      :     -8.4933:      1.3010:      1.5508:     -0.2498:      0.0421:     YES     : 70
#:N(N(=O)=O)(CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                             :    -16.6114:      1.2790:      1.2792:     -0.0002:      0.0781:     YES     : 72
#:O(C#COC(=O)N([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])C(=O)N([N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                              :    -20.8305:      1.2040:      1.1381:      0.0659:      3.0483:     NO      : 81
#:N(=C(\N)/NCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/[N+](=O)[O-]                                                                                                                                                 :    -14.3435:      1.1760:      1.3551:     -0.1791:      9.0215:     NO      : 83
#:C(N(CC(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                :    -20.7386:      1.1460:      1.1411:      0.0049:      0.0392:     YES     : 88
#:C12N(C3C(N1[N+](=O)[O-])N(C1C(N3[N+](=O)[O-])N(C2N1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                             :     -8.2419:      1.1140:      1.5592:     -0.4452:      4.0796:     NO      : 89
#:O=C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CN(CN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                 :    -21.0164:      1.1140:      1.1318:     -0.0178:      0.0732:     YES     : 91
#:N(=O)(=O)C(N(=O)=O)(CCN(N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCN(C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                    :    -21.1908:      1.0790:      1.1260:     -0.0470:      0.0785:     YES     : 95
#:N(CCC(N(=O)=O)(N(=O)=O)CCN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                :    -17.8034:      1.0000:      1.2393:     -0.2393:      0.0708:     YES     : 102
#:C([C@H](CC(N(=O)=O)(N(=O)=O)N(=O)=O)N(N(=O)=O)OC(=O)C)(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                    :    -17.5486:      0.9540:      1.2479:     -0.2939:      1.0467:     YES     : 105
#:N(N(=O)=O)(CC(N(=O)=O)(N(=O)=O)N(=O)=O)CN(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                      :    -18.5376:      0.6990:      1.2148:     -0.5158:      0.0512:     YES     : 110
#:c1cc(cc(c1)N(=O)=O)C(N(=O)=O)N(=O)=O                                                                                                                                                                               :      0.0338:      2.0210:      1.8361:      0.1849:      0.0385:     YES     : 126
#:O=C(NCC(CC)([N+](=O)[O-])[N+](=O)[O-])CCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                  :     -7.9394:      2.0040:      1.5694:      0.4346:      0.0319:     YES     : 127
#:CCC(N(=O)=O)(N(=O)=O)C(N(=O)=O)(CC)N(=O)=O                                                                                                                                                                         :     -2.7233:      1.9030:      1.7439:      0.1591:      0.0302:     YES     : 129
#:N(=O)(=O)c1cc(cc(c1)N(=O)=O)C(=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -6.3060:      1.8630:      1.6240:      0.2390:      0.0562:     YES     : 130
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)NCC(N(=O)=O)(N(=O)=O)C                                                                                                                                                            :     -5.7115:      1.8570:      1.6439:      0.2131:      0.0416:     YES     : 131
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)N(CC(N(=O)=O)(C)N(=O)=O)CC(N(=O)=O)(C)N(=O)=O                                                                                                                                     :     -3.4316:      1.8570:      1.7202:      0.1368:      0.0563:     YES     : 132
#:O(CC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(C)N(=O)=O                                                                                                                                                          :     -5.6309:      1.8450:      1.6466:      0.1984:      0.0364:     YES     : 133
#:CC(N(=O)=O)(CC(CC(N(=O)=O)(C)N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                               :     -3.6520:      1.7480:      1.7128:      0.0352:      0.0356:     YES     : 137
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(COC(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                          :    -13.0746:      1.6990:      1.3976:      0.3014:      0.0717:     YES     : 138
#:O=C(N)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                                                 :     -2.9679:      1.6020:      1.7357:     -0.1337:      0.0279:     YES     : 141
#:O=C(CCC(N(=O)=O)(N(=O)=O)N(=O)=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                      :     -9.0625:      1.5310:      1.5318:     -0.0008:      0.0451:     YES     : 142
#:O(C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)CCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                              :     -9.9319:      1.4770:      1.5027:     -0.0257:      0.0444:     YES     : 148
#:N(C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O)C(=O)NCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                              :    -14.1302:      1.3800:      1.3622:      0.0178:      0.0471:     YES     : 153
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)OC(N(=O)=O)(N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                                :     -8.3386:      1.3800:      1.5560:     -0.1760:      0.0588:     YES     : 154
#:C(OCC(N(=O)=O)(N(=O)=O)N(=O)=O)OCC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                        :    -14.4322:      1.2300:      1.3521:     -0.1221:      0.0435:     YES     : 164
#:C(=C\C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])/C(=O)OCC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                            :    -21.6379:      1.1460:      1.1110:      0.0350:      6.0329:     NO      : 169
#:N(=O)(=O)C(N(=O)=O)(N(=O)=O)CC(N(=O)=O)CC(N(=O)=O)(N(=O)=O)N(=O)=O                                                                                                                                                 :    -15.3222:      0.9030:      1.3224:     -0.4194:      0.0398:     YES     : 173
#:c1([nH]nc(n1)[N+](=O)[O-])c1[nH]nc(n1)[N+](=O)[O-]                                                                                                                                                                 :     10.4914:      2.1850:      2.1860:     -0.0010:      0.0462:     YES     : 190
#:c1(c2nc(n(n2)c2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])nc(n(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                   :      7.6104:      2.1400:      2.0896:      0.0504:      0.1055:     YES     : 192
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N                                                                                                                                                      :      9.2086:      2.0790:      2.1431:     -0.0641:      2.0569:     YES     : 194
#:c1(nc([nH]c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                 :     -4.0506:      1.8330:      1.6995:      0.1335:      0.0263:     YES     : 205
#:o1nc(c(n1)Nc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                           :      3.5297:      1.7780:      1.9531:     -0.1751:      2.0560:     YES     : 207
#:c1(c(c(c(c2c1no[n+]2[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                  :      6.0566:      1.7480:      2.0376:     -0.2896:      4.0414:     NO      : 208
#:c12c(c(c(c3c1no[n+]3[O-])N)[N+](=O)[O-])no[n+]2[O-]                                                                                                                                                                :     14.3798:      1.7480:      2.3161:     -0.5681:      9.0522:     NO      : 209
#:n1c(cn(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                                :      1.7753:      1.7400:      1.8944:     -0.1544:      0.0224:     YES     : 210
#:c12c3c(c4c(c1[n+](on2)[O-])no[n+]4[O-])no[n+]3[O-]                                                                                                                                                                 :     13.9382:      1.6990:      2.3014:     -0.6024:     18.0457:     NO      : 211
#:c1(nc([nH]c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                             :     -3.0895:      1.6630:      1.7316:     -0.0686:      0.0540:     YES     : 213
#:c1(nc([nH]c1[N+](=O)[O-])c1[nH]c(c(n1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                       :      2.3169:      1.5680:      1.9125:     -0.3445:      0.0514:     YES     : 214
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(c(c(cc1)N(=O)=O)C)N(=O)=O                                                                                                                                                 :      7.1924:      2.1550:      2.0757:      0.0793:      0.0741:     YES     : 239
#:c1(c(c(c(c(c1[N+](=O)[O-])C)[N+](=O)[O-])C)[N+](=O)[O-])C                                                                                                                                                          :      6.4393:      2.0410:      2.0505:     -0.0095:      0.0346:     YES     : 247
#:C(=O)(c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O)OC                                                                                                                                                                         :      0.3513:      1.9540:      1.8468:      0.1072:      0.0457:     YES     : 256
#:N(=O)(=O)c1c(c(cc(c1)N(=O)=O)N(=O)=O)c1c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O                                                                                                                                             :      0.3894:      1.9290:      1.8480:      0.0810:      0.0783:     YES     : 259
#:c1c(c(c(cc1N(=O)=O)N(=O)=O)C(=O)C)N(=O)=O                                                                                                                                                                          :      4.1307:      1.8980:      1.9732:     -0.0752:      0.0414:     YES     : 262
#:N(=O)(=O)c1c(c(c(c(c1Cl)N(=O)=O)OC)N(=O)=O)Cl                                                                                                                                                                      :      3.0912:      1.8750:      1.9384:     -0.0634:      5.0422:     NO      : 264
#:c1(cc(cc(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                             :     -8.1603:      1.7710:      1.5620:      0.2090:      0.0893:     YES     : 269
#:c1nc(c(c(n1)c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                         :     -0.1047:      1.7630:      1.8315:     -0.0685:      0.0865:     YES     : 270
#:c1nc(nc(c1[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                           :      0.2212:      1.7630:      1.8424:     -0.0794:      0.0839:     YES     : 271
#:N(=N\c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-])/c1ncc(cc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                        :     -1.7390:      1.7480:      1.7768:     -0.0288:      6.0608:     NO      : 272
#:c1(ccc(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                                                :     -3.2929:      1.7480:      1.7248:      0.0232:      0.0318:     YES     : 273
#:c1c(cc(c(c1[N+](=O)[O-])CO)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                               :     -1.3527:      1.7160:      1.7897:     -0.0737:      0.0344:     YES     : 276
#:c1(c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -2.3112:      1.6720:      1.7577:     -0.0857:      0.0382:     YES     : 279
#:c1(cc(c(c(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(c(c(cc1[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]             :    -12.3042:      1.6020:      1.4233:      0.1787:      0.1229:     YES     : 287
#:c1c(c(cc(c1c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                             :     -5.6518:      1.6020:      1.6459:     -0.0439:      0.0882:     YES     : 288
#:c1(c(c(c(c(c1N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])C                                                                                                                                               :     -0.8120:      1.5560:      1.8078:     -0.2518:      0.0397:     YES     : 294
#:c1(c(c(c(c(c1c1c(c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])N)[N+](=O)[O-])[N+](=O)[O-]                                                                               :     -7.0083:      1.3010:      1.6005:     -0.2995:      0.0733:     YES     : 301
#:[O-][N+](=O)OC(O[N+](=O)[O-])(O[N+](=O)[O-])O[N+](=O)[O-]                                                                                                                                                          :    -16.0044:      1.1140:      1.2995:     -0.1855:      0.0110:     YES     : 309
#:C1C(CN(NN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -7.0569:      1.4470:      1.5989:     -0.1519:      0.0375:     YES     : 310
#:C1=C(C=C(C(=C1[N+](=O)[O-])/C=C/C2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      1.3556:      1.7320:      1.8804:     -0.1484:      7.0766:     NO      : 313
#:Oc1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                  :     -5.8127:      1.8060:      1.6405:      0.1655:      1.0293:     YES     : 320
#:[O-][N+](=O)c1c(N=[N+]=[N-])c(c(c(c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                            :    -10.6257:      1.2300:      1.4795:     -0.2495:      2.0432:     YES     : 326
#:[NH4+]^[O-][N+](=O)c1nc[nH]c1[N+](=O)[O-]                                                                                                                                                                          :     -0.3115:      1.8860:      1.8246:      0.0614:      3.0232:     NO      : 331
#:C12=NO[N+](=C1C3=NO[N+](=C3C4=NO[N+](=C24)[O-])[O-])[O-]                                                                                                                                                           :     -3.9868:      1.6990:      1.7016:     -0.0026:     15.0596:     NO      : 343
#:[O-][N+](=O)c1ccc(c2c(ccc(c12)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                               :     -0.0482:      2.0000:      1.8334:      0.1666:      1.0492:     YES     : 344
#:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                          :     -1.2218:      1.6810:      1.7941:     -0.1131:      1.0746:     YES     : 345
#:C1=C(C=C(C(=C1[N+](=O)[O-])C2=C(C(=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C3=C(C=C(C(=C3[N+](=O)[O-])C4=C(C=C(C=C4[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]~:     -6.8356:      1.6020:      1.6063:     -0.0043:     10.1168:     NO      : 346
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2cc(cn2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      2.5245:      2.0490:      1.9195:      0.1295:      0.0515:     YES     : 363
#:[O-][N+](=O)c1cc(c(Nc2nonc2[N+](=O)[O-])c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                             :      7.3594:      1.7780:      2.0812:     -0.3032:      3.0519:     NO      : 370
#:Nc1nonc1Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     16.0717:      2.0790:      2.3727:     -0.2937:      3.0576:     NO      : 371
#:C1=C(C=C(C(=C1[N+](=O)[O-])NC2=NON=C2NC3=C(C=C(C=C3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                :     -1.9454:      1.8510:      1.7699:      0.0811:      6.1034:     NO      : 373
#:[O-][N+](=O)c1cc(c(Nc2onc(Nc3c(cc(cc3[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])n2)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                      :      9.2502:      1.9780:      2.1445:     -0.1665:      3.1041:     NO      : 374
#:[O-][N+](=O)CCn1c(nnc1[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                    :     -0.9375:      1.5440:      1.8036:     -0.2596:      1.0306:     YES     : 378
#:[O-][N+](=O)c1cc(c(c(c1)[N+](=O)[O-])n2ncc(n2)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                            :      0.3229:      1.8330:      1.8458:     -0.0128:      0.0505:     YES     : 379
#:Nc1nnc(Nc2c(cc(cc2[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[nH]1                                                                                                                                                     :     13.8995:      2.3620:      2.3001:      0.0619:      0.0682:     YES     : 381
#:COCC(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :    -10.5248:      1.6230:      1.4829:      0.1401:      0.0236:     YES     : 406
#:[O-][N+](=O)N(CCN(CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])CCN(CC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                             :    -25.0735:      1.2790:      0.9961:      0.2829:      0.0525:     YES     : 409
#:[O-][N+](=O)C1(COC2(OCC(CO2)([N+](=O)[O-])[N+](=O)[O-])OC1)[N+](=O)[O-]                                                                                                                                            :     -6.3275:      1.8200:      1.6233:      0.1967:      1.0569:     YES     : 414
#:[O-][N+](=O)C(CN1CC(CC(C1)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                         :    -16.6499:      1.2550:      1.2779:     -0.0229:      0.0430:     YES     : 415
#:CCC(CN(C)[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                                   :     -4.0434:      1.8980:      1.6997:      0.1983:      0.0177:     YES     : 419
#:Oc1c(c(O)c(c(NC=O)c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :     -0.6670:      1.8690:      1.8127:      0.0563:      1.0374:     YES     : 424
#:[O-][N+](=O)c1cc(c(\N=N\C#N)c(c1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                         :      1.4483:      1.9680:      1.8835:      0.0845:      9.0471:     NO      : 426
#:Cc1c(cc(c(C(=O)[O-])c1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                       :     -2.6760:      1.9490:      1.7455:      0.2035:      1.0320:     YES     : 429
#:[NH4+]^[O-][N+](=O)c1nc(c([nH]1)[N+](=O)[O-])[N+](=O)[O-]                                                                                                                                                          :     -3.3832:      1.6990:      1.7218:     -0.0228:      3.0275:     NO      : 435
#:[NH4+]^[O-][N+](=O)c1nn[nH]n1                                                                                                                                                                                      :      1.8391:      1.4770:      1.8965:     -0.4195:      3.0307:     NO      : 437
